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Reply to the comment by I. I. Buchinskaya and P. P. Fedorov

EPL 2008年第1期83卷

作者： Picinin, A. Silva, M. A. P. Rino, J. P. USP Inst Fis Sao Carlos BR-13560970 Sao Carlos SP Brazil Campus Univ Mat UFJF Dept Quim BR-36036900 Juiz De Fora MG Brazil Univ Fed Sao Carlos Dept Fis BR-13565905 Sao Carlos SP Brazil

FullText for HTML: https://***/10.1209/0295-5075/83/16002

关键词： structural modeling: serial-addition models, computer simulation Thermal properties of crystalline solids Diffusion in solids

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Comment on "The eutectic composition on Cd_xPb_1-xF₂ phase diagram:: A molecular-dynamics study" by !Picinin A., !Silva M. A. P., !Rino J. P., and !Hai G. Q.

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EPL 2008年第1期83卷

作者： Buchinskaya, I. I. Fedorov, P. P. Russian Acad Sci Inst Crystallog Moscow 119333 Russia Russian Acad Sci Inst Gen Phys Moscow 119991 Russia

FullText for HTML: https://***/10.1209/0295-5075/83/16001

关键词： structural modeling: serial-addition models, computer simulation Thermal properties of crystalline solids Diffusion in solids

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structural properties of amorphous TiO₂ nanoparticles

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EUROPEAN PHYSICAL JOURNAL D 2007年第3期44卷 515-524页

作者： Hoang, V. V. Zung, H. Trong, N. H. B. Natl Univ Hochiminh City Inst Technol Dept Phys Ho Chi Minh City Vietnam Natl Univ Hochiminh City Dept Sci & Technol Ho Chi Minh City Vietnam Natl Univ Hochiminh City Coll Nat Sci Dept Mat Sci Ho Chi Minh City Vietnam

structural properties of amorphous TiO2 spherical nanoparticles have been studied in models with different sizes of 2 nm, 3 nm, 4 nm and 5 nm under non-periodic boundary conditions. We use the pairwise interatomic potentials proposed by Matsui and Akaogi. models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. structural properties of an amorphous nanoparticle obtained at 350 K have been analyzed in detail through the partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances. Moreover, we show the radial density profile in a nanoparticle. Calculations show that size effects on structure of a model are significant and that if the size is larger than 3 nm, amorphous TiO2 nanoparticles have a distorted octahedral network structure with the mean coordination number Z(Ti-O) approximate to 6.0 and Z(O-Ti) approximate to 3.0 like those observed in the bulk. Surface structure and surface energy of nanoparticles have been obtained and presented.

关键词： Nanoscale materials computer simulation of liquid structure Amorphous materials, glasses and other disordered solids structural modeling: serial-addition models, computer simulation

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Structure and dynamics of liquid and amorphous Al₂O₃.2SiO₂

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EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS 2007年第1期37卷 111-118页

作者： Hoang, V. V. Linh, N. N. Hung, N. H. Natl Univ HCM City Dept Phys Inst Technol Polytech Ho Chi Minh City Vietnam Natl Univ HCM City Comp Phys Lab Coll Nat Sci Ho Chi Minh City Vietnam

structural properties of liquid and amorphous Al2O3.2SiO(2) (denoted as AS2) have been studied in a model containing 3025 particles under periodic boundary conditions with the Born-Mayer type pair potentials. models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. structural properties of an amorphous model obtained at the temperature of 350 K have been analyzed in details through the partial radial distribution functions (PRDF), coordination number distribution, bond-angle distributions and interatomic distances. Calculations show that calculated data agree well with the experimental ones and with those obtained previously in other simulation works. The evolution of structure upon cooling from the melt was observed and discussed. We found a clear evidence of the existence of triclusters in the system. Diffusion constant of particles has been calculated and discussed. Calculations presented that the temperature dependence of diffusion constant D of components in the system shows an Arrhenius law at temperatures ranged from 2450 K to 4200 K and it shows a power law, D proportional to(T - T-C)(gamma), at higher temperatures.

关键词： Amorphous materials, glasses and other disordered solids structural modeling: serial-addition models, computer simulation

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Heating rate effects in simulated liquid Al₂O₃

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EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS 2006年第1期33卷 69-76页

作者： Hoang, VV HochiMinh City Natl Univ Coll Nat Sci Dept Phys Ho Chi Minh City Vietnam

The heating rate effects in simulated liquid Al2O3 have been investigated by Molecular Dynamics ( MD) method. simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born-Mayer type pair potentials. The temperature of the system was increasing linearly in time from the zero temperature as T(t) = T-0 + gamma t, where gamma is the heating rate. The heating rate dependence of density and enthalpy of the system was found. Calculations show that static properties of the system such as the coordination number distributions and bond-angle distributions slightly depend on gamma. Structure of simulated amorphous Al2O3 model with the real density at the ambient pressure is in good agreement with Lamparter's experimental data. The heating rate dependence of dynamics of the system has been studied through the diffusion constant, mean-squared atomic displacement and comparison of partial radial distribution functions (PRDFs) for 10% most mobile and immobile particles with the corresponding mean ones. Finally, the evolution of diffusion constant of Al and O particles and structure of the system upon heating for the smallest heating rate was studied and presented. And we find that the temperature dependence of self-diffusion constant in the high temperature region shows a crossover to one which can be described well by a power law, D proportional to (T - T-c)(gamma). The critical temperature T-c is about 3500 K and the exponent gamma is close to 0.941 for Al and to 0.925 for O particles. The glass phase transition temperature T-g for the Al2O3 system is at anywhere around 2000 K.

关键词： Glasses Time-dependent properties, relaxation Glass transitions Amorphous materials, glasses and other disordered solids structural modeling: serial-addition models, computer simulation

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Interatomic potential effects on dynamical heterogeneities in liquid SiO₂

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EUROPEAN PHYSICAL JOURNAL B 2006年第3期54卷 291-297页

作者： Hoang, V. V. HoChiMinh City Natl Univ Inst Technol Dept Phys Ho Chi Minh City Vietnam

Dynamical heterogeneities (DH) in low density liquid SiO2 have been investigated by molecular dynamics (MD) method. simulations were done in the basic cube under periodic boundary conditions containing 3000 particles with the pair interatomic potentials, which have a weak electrostatic interaction and a Morse type short range interaction (PMSI). We have evaluated the non-Gaussian parameter for the self part of the van Hove correlation function and we found a clear evidence of the existence of DH in low density liquid SiO2. Moreover, the atomic displacement distribution (ADD) in a model has been obtained and it deviates from a Gaussian form. The results have been compared with those obtained in another liquid SiO2 system with the Born-Mayer interatomic potentials (BMP) in order to observe the interatomic potential effects on the DH in the system and indeed, the effects are strong. Calculations showed that particles of extremely low or fast mobility have a tendency to form a cluster and mean cluster size of most mobile and immobile particles in PMSI models increases with decreasing temperature. In contrast, no systematic changes have been obtained for the most mobile and immobile particles in BMP models. Calculations show that there is no relation between local particle environment and particle mobility in the system.

关键词： Glasses Amorphous materials, glasses and other disordered solids structural modeling: serial-addition models, computer simulation Time-dependent properties, relaxation

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Statistical verification of crystallization in hard sphere packings under densification

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EUROPEAN PHYSICAL JOURNAL B 2006年第1期53卷 67-76页

作者： Lochmann, K. Anikeenko, A. Elsner, A. Medvedev, N. Stoyan, D. TU Bergakad Freiburg Inst Stochast D-09596 Freiberg Germany Russian Acad Sci Inst Chem Kinet & Combust SB Novosibirsk 630090 Russia IFW Dresden Inst Solid State & Mat Res D-01171 Dresden Germany

The performance of various structure characteristics in the task of indicating structural peculiarities in packings of hard spheres is investigated. Various characteristics based on Voronoi polyhedra, spherical harmonics, and Delaunay simplices are considered together with the pair correlation function and the mean number of r-close triples. They are applied to a set of hard sphere packings of density phi from 0.62 to 0.72. It turns out that all used structure characteristics are able to indicate changes of order from non-crystalline to crystalline packings. However, not all of them are sensitive enough to indicate different stages of structure transformation under densification. The characteristics based on Delaunay simplices turn out to be the most sensitive for this purpose. For the models considered three principal structure classes are found: packings of densities lower than the known critical value 0.64 showing a non-crystalline behavior;packings with considerable crystalline regions for phi up to 0.66-0.67;rather complete crystals although with numerous defects for phi above 0.67.

关键词： Disordered solids structural modeling: serial-addition models, computer simulation

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A dynamic pathway for the alkaline earth oxides B1 to B2 transformation

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EUROPHYSICS LETTERS 2006年第5期76卷 836-841页

作者： Mota, R. C. Branicio, P. S. Rino, J. P. Univ Fed Sao Carlos Dept Fis BR-13565905 Sao Carlos SP Brazil

The rocksalt (B1) to CsCl (B2) pressure-induced structural transformation in CaO is investigated with isenthalpic-isobaric molecular dynamics simulations. The analysis of the dynamic transformation reveals an atomic mechanism following a pathway formed by a combination of three mechanisms proposed independently. The transformation starts with a Buerger Mm deformation of the B1 structure that is followed by the Stokes P2(1)/m mechanism leading to an intermediate B33 monoclinic phase, which then connects to the B2 phase by using the Toledano Pbcm pathway. This unexpected dynamic mechanism may help to evaluate the lifetime of the intermediate states and the kinetics in the B1 to B2 transformation in these whole set of Earth crust materials.

关键词： structural modeling: serial-addition models, computer simulation High-pressure and shock wave effects in solids and liquids Solid-solid transitions

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Structure and chemical order in Co-Rh nanoparticles

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EUROPHYSICS LETTERS 2006年第6期73卷 885-891页

作者： Fromen, MC Morillo, J Casanove, MJ Lecante, P CNRS Ctr Elaborat Mat & Etud Struct F-31055 Toulouse 4 France

The 300K structure of soft chemistry synthesized CoxRh1-x (x = 0.25, 0.50, 0.75) particles, 1.7 to 2.5nm large, has been determined by atomic-scale simulations using an interaction model fitted on both ab initio and experimental results. All the measured structural features, strongly different from the ones in the corresponding bulk alloys, have been consistently reproduced. Two major effects, i.e. a strong Co surface segregation and an expansion of the mean bond length, are demonstrated and both are consistent with the drastic enhancement of the magnetization observed in these clusters. Interestingly, the method also provides new insights into interpretation of the experimental results.

关键词： Nanoparticles X-ray scattering (including small-angle scattering) structural modeling: serial-addition models, computer simulation

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Thermal hysteresis of a simulated Al₂O₃ system

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EUROPEAN PHYSICAL JOURNAL B 2005年第4期48卷 495-500页

作者： Hoang, VV HochiMinh City Natl Univ Coll Nat Sci Dept Phys Ho Chi Minh City Vietnam

Thermal hysteresis in a simulated Al2O3 system has been investigated using a Molecular Dynamics (MD) method. simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born-Mayer type pair potentials. The system was cooled down from 7000 K to 0 K and heated up from 0 K to 7000 K by the same cooling/heating rate of 1.7178 x 10(14) K/s. The temperature dependence of the system density upon cooling and heating shows thermal hysteresis. The differences between structure and dynamics of the models obtained by cooling (MOBC) and heating (MOBH) at three different temperatures of 2100 K, 3500 K and 5600 K have been detected. Calculations show that the differences in the dynamics of the systems are more pronounced than those in the structure. Furthermore, dynamical heterogeneities in MOBC and MOBH at the temperature of 2100 K have been studied through a non-Gaussian parameter and comparison of partial radial distribution functions (PRDFs) for the 10% most mobile or immobile particles with their corresponding mean ones. Cluster size distributions of the 10% most mobile or immobile particles in MOBC and MOBH at the temperature of 2100 K have been obtained. Calculations show that differences in dynamical heterogeneities are pronounced.

关键词： Glasses Amorphous materials, glasses and other disordered solids structural modeling: serial-addition models, computer simulation

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